methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate

C24H21N3O5S — CID 1372771

About methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate

methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 1372771) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
• PubChem CID: 1372771
• Molecular Formula: C24H21N3O5S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.12
• IUPAC Name: methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
• SMILES: CCOc1cccc(N2C(=O)C(=Cc3cn(CC(=O)OC)c4ccccc34)C(=O)NC2=S)c1
• InChI: InChI=1S/C24H21N3O5S/c1-3-32-17-8-6-7-16(12-17)27-23(30)19(22(29)25-24(27)33)11-15-13-26(14-21(28)31-2)20-10-5-4-9-18(15)20/h4-13H,3,14H2,1-2H3,(H,25,29,33)
• InChIKey: RFDCLXPXCCDIHW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?

The IUPAC name of methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate (CID 1372771) is methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate.

What is the SMILES notation for methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?

The canonical SMILES for methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate is CCOc1cccc(N2C(=O)C(=Cc3cn(CC(=O)OC)c4ccccc34)C(=O)NC2=S)c1.

What is the InChIKey of methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?

The InChIKey is RFDCLXPXCCDIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-3-32-17-8-6-7-16(12-17)27-23(30)19(22(29)25-24(27)33)11-15-13-26(14-21(28)31-2)20-10-5-4-9-18(15)20/h4-13H,3,14H2,1-2H3,(H,25,29,33).

What are the key properties of methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?

methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 463.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 1372771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).